ACCESSION: MSBNK-BAFG-CSL2311107854
RECORD_TITLE: 17alpha-Hydroxyprogesterone; LC-ESI-QTOF; MS2; 70 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: 17alpha-Hydroxyprogesterone
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₂₁H₃₀O₃
CH$EXACT_MASS: 330.2195
CH$SMILES: CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C
CH$IUPAC: InChI=1S/C21H30O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h12,16-18,24H,4-11H2,1-3H3/t16-,17+,18+,19+,20+,21+/m1/s1
CH$LINK: CAS 68-96-2
CH$LINK: INCHIKEY DBPWSSGDRRHUNT-CEGNMAFCSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.808 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 331.2268
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a6v-9700000000-98e5103768ecc132d50e
PK$NUM_PEAK: 71
PK$PEAK: m/z int. rel.int.
  43.0266 12.4 212
  53.0437 2.5 42
  55.0238 3.3 56
  57.0383 0.7 12
  65.0422 4.3 73
  66.0515 0.9 15
  67.0579 10.9 187
  69.0374 1.2 20
  69.0733 4.9 84
  77.0415 23.9 410
  79.0572 45 772
  81.0368 1.9 32
  81.0728 24.7 423
  83.0513 4.6 78
  91.0561 29.4 504
  93.0705 7 120
  94.0415 1.7 29
  95.0501 1.2 20
  95.0864 6.3 108
  97.066 58.2 999
  103.0551 3.2 54
  104.0636 0.8 13
  105.0704 20.1 345
  107.0488 2.3 39
  107.0856 2.6 44
  108.0581 0.9 15
  109.0653 49.8 854
  115.0542 5.8 99
  116.0612 1.6 27
  117.0698 5.9 101
  119.0851 7.3 125
  121.0644 2.4 41
  121.0999 0.7 12
  123.0802 8.9 152
  127.0538 2.1 36
  128.062 7.8 133
  129.0712 8.2 140
  130.077 2.6 44
  131.0851 5.6 96
  133.0642 0.8 13
  133.1012 2.2 37
  135.0822 0.6 10
  141.07 5.6 96
  142.0771 5.4 92
  143.0863 4.9 84
  144.0938 1.1 18
  145.1 4.1 70
  147.0816 1.3 22
  147.1174 1.1 18
  149.0967 0.6 10
  152.0632 1 17
  153.0686 2.9 49
  154.0774 1.6 27
  155.0852 4.3 73
  156.0942 2 34
  157.1016 2.5 42
  159.1152 1.4 24
  165.0681 3 51
  166.0775 1.4 24
  167.0854 2.6 44
  168.0931 1.5 25
  169.101 2.5 42
  170.1099 0.8 13
  171.118 0.9 15
  178.0774 0.9 15
  179.0857 1.9 32
  181.1018 1.5 25
  182.1091 0.6 10
  183.1161 0.7 12
  191.0834 0.8 13
  195.1212 1 17
//